4ZPZ

Crystal Structure of Semi-synthetic Ubiquitin with Phospho-Ser65 and Ala46Cys

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9797
Spacegroup name	P 31
Unit cell lengths	41.699, 41.699, 69.831
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.100 - 1.540
R-factor	0.1403
Rwork	0.139
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ubq
RMSD bond length	0.014
RMSD bond angle	1.825
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.113	25.102	1.620
High resolution limit [Å]	1.538	4.860	1.538
Rmerge		0.047	0.333
Rmeas	0.080
Rpim	0.044	0.030	0.235
Total number of observations	62396	2138	8089
Number of reflections	20124
<I/σ(I)>	10.2	20.7	3.2
Completeness [%]	99.7	99.2	98.8
Redundancy	3.1	3.3	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	50 mM sodium cacodylate, 25% PEG 4000